2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride

C22H29Cl2IN4O3 — CID 70506023

IUPAC2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride
SMILESCOc1cc(C#N)c(/N=C(\CI)N2CCN(Cc3ccccc3)CC2)cc1OC.Cl.Cl.O
InChIInChI=1S/C22H25IN4O2.2ClH.H2O/c1-28-20-12-18(15-24)19(13-21(20)29-2)25-22(14-23)27-10-8-26(9-11-27)16-17-6-4-3-5-7-17;;;/h3-7,12-13H,8-11,14,16H2,1-2H3;2*1H;1H2/b25-22+;;;
InChIKeyZOYAVCATJCUALZ-ICVVXADVSA-N
MW595.31 g/mol
LogP3.88
Rot. Bonds6

About 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride

2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride (PubChem CID 70506023) has the molecular formula C22H29Cl2IN4O3 and a molecular weight of 595.31 g/mol. Its IUPAC name is 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride
PubChem CID70506023
Molecular FormulaC22H29Cl2IN4O3
Molecular Weight595.31 g/mol
Exact Mass594.07
IUPAC Name2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride
SMILESCOc1cc(C#N)c(/N=C(\CI)N2CCN(Cc3ccccc3)CC2)cc1OC.Cl.Cl.O
InChIInChI=1S/C22H25IN4O2.2ClH.H2O/c1-28-20-12-18(15-24)19(13-21(20)29-2)25-22(14-23)27-10-8-26(9-11-27)16-17-6-4-3-5-7-17;;;/h3-7,12-13H,8-11,14,16H2,1-2H3;2*1H;1H2/b25-22+;;;
InChIKeyZOYAVCATJCUALZ-ICVVXADVSA-N
XLogP3.88
TPSA92.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride?
The IUPAC name of 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride (CID 70506023) is 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride.
What is the SMILES notation for 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride?
The canonical SMILES for 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride is COc1cc(C#N)c(/N=C(\CI)N2CCN(Cc3ccccc3)CC2)cc1OC.Cl.Cl.O.
What is the InChIKey of 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride?
The InChIKey is ZOYAVCATJCUALZ-ICVVXADVSA-N. The full InChI is InChI=1S/C22H25IN4O2.2ClH.H2O/c1-28-20-12-18(15-24)19(13-21(20)29-2)25-22(14-23)27-10-8-26(9-11-27)16-17-6-4-3-5-7-17;;;/h3-7,12-13H,8-11,14,16H2,1-2H3;2*1H;1H2/b25-22+;;;.
What are the key properties of 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride?
2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride has a molecular weight of 595.31 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride is sourced from PubChem (CID 70506023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).